Journal
HYPERFINE INTERACTIONS
Volume 158, Issue 1-4, Pages 105-110Publisher
SPRINGER
DOI: 10.1007/s10751-005-9016-4
Keywords
electrolyte solutions; quadrupolar relaxation; quadrupole coupling constant; water clusters
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Peculiarities of quadrupolar relaxation in electrolyte solutions were established via comparison of the data obtained from proton and deuteron resonances. It has been shown that quadrupole coupling constants (QCC) of deuterons depend not only on internal electron structure of molecule or ion, but on solution structure as well. To interpret the experimental results quantum-chemical calculations of QCC of deuterons in different molecular complexes simulating different solution substructures were carried out. Density functional theory (DFT) method with hybrid B3LYP functional was used for all calculations.
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